Introductory Quantum Mechanics with MATLAB: For Atoms, Molecules, Clusters, and Nanocrystals

ISBN-13: 9783527409266 / Angielski / Miękka / 2018 / 224 str.

Texas) Chel Austin James R. (University of Texas at Austin

Opis

Written by a highly experienced author, this book fills the need for an accessible approach to grasping and working with the concepts of quantum theory. This is made possible by the use of MATLAB codes that allow the reader to experiment with the numerical techniques described.

Spis treści

Part 1 Theory
1 Introduction to quantum theory
2 One electron atoms
2.1 The Bohr atom
2.2 The Schrödinger equation
2.3 The electronic structure of atoms and the periodic table
3 Multi–electron systems: atoms and molecules
3.1 The variational principle
3.2 The Hartree approximation
3.3 The Hartree–Fock approximation
4 The electron gas
4.1 The free electron model
4.2 The Thomas–Fermi approximation
4.2 Exchange interactions
5 Density functional theory
5.1 The Hohenberg–Kohn–Sham Theory
5.2 The Kohn–Sham equation
6 Pseudopotential theory

Part 2 Numerical Methods
7 Methods for atoms
7.1 Variational methods
7.2 Integration methods
8 Methods for molecules and clusters
8.1 Basis set methods
8.2 Grid methods
8.3 Diagonalization methods
8.4 Filtering methods
9 MATLABR codes for atoms and molecules

Part 3 Applications
10 Atoms
10.1 Energy levels and orbitals
10.2 Ionization and affinity energies
10.3 Polarizabilities
11 Diatomic and Simple Molecues
11.1 Chemical trends and ionicity
11.2 Energy levels and orbitals
11.3 Binding energies and vibrational modes
12 Clusters
12.1 Special form of matter
12.2 The structure of clusters
12.2 Role of quantum confinement
12.2 Energy levels and orbitals
12.3 Binding energies and vibrational modes

Appendix
A Units
B Matlab codes
Bibliography

O autorze

James Chelikowsky is director of the center for computational materials at the University of Texas Austin. After earning his PhD at Berkeley, and a term as Postdoctoral Fellow there, he has worked at several universities as well as in private companies, like Exxon Research and Engineering, AT&T Bell Labs and Xerox Research Center. He has received several awards for his work, and serves on various scientific editorial and advisory boards. More than 270 publications bear his name.
His research is centered on computational physics in materials science and the application of quantum theory to real materials. Special emphasis is placed on Much of my work is the nano–regime.